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Manuscript title: Heavy-Atom Tunnelling in Benzene Isomers: How Many Tricyclic Species are Truly Stable?
Journal: Chem. Sci.
DOI: 10.1039/D4SC05109B
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rodriguez, Sindy | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2024-07-28T13:06:51Z | - |
| dc.date.available | 2024-09-05T14:54:37Z | - |
| dc.date.created | 2024-07-28T15:06:47.060536+02:00 | - |
| dc.date.issued | 2024-07-28T15:06:47.060536+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/323479 | - |
| dc.description | Transition State of Isomer 331t | - |
| dc.publisher | Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 841051, Israel | - |
| dc.relation | Original title: Heavy-Atom Tunnelling in Benzene Isomers: How Many Tricyclic Species are Truly Stable? DOI: 10.1039/D4SC05109B Journal: Chem. Sci. | * |
| dc.relation.uri | http://dx.doi.org/10.1039/D4SC05109B | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Benzene Isomers | - |
| dc.subject | Quantum Tunneling Instability | - |
| dc.title | /Isomer_331t TS_331t | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-07-28T13:06:50Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 16 | en |
| cml.program.other | ES64L-G16RevC.01 | en |
| cml.method | RM062X | en |
| cml.basisset | 6-311G(D) | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.shelltype | Closed | en |
| cml.charge | 0 | en |
| cml.energy.value | -231.960463016 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C6H6 | en |
| cml.calculationtype | Geometry optimization TS | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Tricyclic_benzene | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/323479
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